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Chris J. Pickard
Chris J. Pickard
Sir Alan Cottrell Professor of Materials Science, University of Cambridge
Verified email at cam.ac.uk - Homepage
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Cited by
Year
First principles methods using CASTEP
SJ Clark, MD Segall, CJ Pickard, PJ Hasnip, MIJ Probert, K Refson, ...
Zeitschrift für kristallographie-crystalline materials 220 (5-6), 567-570, 2005
145292005
First-principles simulation: ideas, illustrations and the CASTEP code
MD Segall, PJD Lindan, MJ Probert, CJ Pickard, PJ Hasnip, SJ Clark, ...
Journal of physics: condensed matter 14 (11), 2717, 2002
131592002
Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane‐wave study
V Milman, B Winkler, JA White, CJ Pickard, MC Payne, EV Akhmatskaya, ...
International Journal of Quantum Chemistry 77 (5), 895-910, 2000
19992000
All-electron magnetic response with pseudopotentials: NMR chemical shifts
CJ Pickard, F Mauri
Physical Review B 63 (24), 245101, 2001
19762001
Reproducibility in density functional theory calculations of solids
K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351 (6280), aad3000, 2016
13652016
Ab initio random structure searching
CJ Pickard, RJ Needs
Journal of Physics: Condensed Matter 23 (5), 053201, 2011
1351*2011
Population analysis of plane-wave electronic structure calculations of bulk materials
MD Segall, R Shah, CJ Pickard, MC Payne
Physical Review B 54 (23), 16317, 1996
13351996
Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials
JR Yates, CJ Pickard, F Mauri
Physical Review B—Condensed Matter and Materials Physics 76 (2), 024401, 2007
10432007
Hydrogen clathrate structures in rare earth hydrides at high pressures: possible route to room-temperature superconductivity
F Peng, Y Sun, CJ Pickard, RJ Needs, Q Wu, Y Ma
Physical review letters 119 (10), 107001, 2017
7982017
Structure of phase III of solid hydrogen
CJ Pickard, RJ Needs
Nature Physics 3 (7), 473-476, 2007
7912007
High-pressure phases of silane
CJ Pickard, RJ Needs
Physical review letters 97 (4), 045504, 2006
7912006
Report on the sixth blind test of organic crystal structure prediction methods
AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ...
Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016
6262016
Structure prediction drives materials discovery
AR Oganov, CJ Pickard, Q Zhu, RJ Needs
Nature Reviews Materials 4 (5), 331-348, 2019
6022019
First-principles calculation of NMR parameters using the gauge including projector augmented wave method: a chemist’s point of view
C Bonhomme, C Gervais, F Babonneau, C Coelho, F Pourpoint, T Azais, ...
Chemical Reviews 112 (11), 5733-5779, 2012
5562012
Mechanism for linear and nonlinear optical effects in β− BaB 2 O 4 crystals
J Lin, MH Lee, ZP Liu, C Chen, CJ Pickard
Physical Review B 60 (19), 13380, 1999
5131999
High-pressure hydrogen sulfide from first principles: a strongly anharmonic phonon-mediated superconductor
I Errea, M Calandra, CJ Pickard, J Nelson, RJ Needs, Y Li, H Liu, Y Zhang, ...
Physical review letters 114 (15), 157004, 2015
5052015
Accurate first principles prediction of 17O NMR parameters in SiO2: assignment of the zeolite ferrierite spectrum
M Profeta, F Mauri, CJ Pickard
Journal of the American Chemical Society 125 (2), 541-548, 2003
4862003
Towards crystal structure prediction of complex organic compounds–a report on the fifth blind test
DA Bardwell, CS Adjiman, YA Arnautova, E Bartashevich, SXM Boerrigter, ...
Acta Crystallographica Section B: Structural Science 67 (6), 535-551, 2011
4702011
Density functional theory in the solid state
PJ Hasnip, K Refson, MIJ Probert, JR Yates, SJ Clark, CJ Pickard
Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2014
4662014
Population analysis in plane wave electronic structure calculations
MD Segall, CJ Pickard, R Shah, MC Payne
Molecular Physics 89 (2), 571-577, 1996
4321996
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